MassBank MassBank Search Contents Download

MassBank Record: MSBNK-ISAS_Dortmund-IA000481

TXB2-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000481
RECORD_TITLE: TXB2-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0071.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: TXB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H34O6
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI CHEBI:28728
CH$LINK: LIPIDMAPS LMFA03030002
CH$LINK: INCHIKEY XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: PUBCHEM CID:5283137

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 373.253387451172
MS$FOCUSED_ION: PRECURSOR_M/Z 373.253387451172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dj-0901000000-6d8ae338bc55f49f109c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  129.12166942549464 129.122 129.1223 -4.8835445569896
  155.13777939214688 155.138 155.1379 -0.7774235252008852
  173.11214347330014 173.112 173.1119 1.406450395062786
  181.11720438176886 181.117 181.1172 0.024193002278181552
  199.12799229689213 199.128 199.1277 1.4678866482301647
  293.2064954293998 293.206 293.2059 2.030755178606342
  311.2165741771674 311.217 311.2166 -0.082973828003351
  329.2273025324444 329.227 329.2271 0.6151754954769159
  355.24171647822885 355.243 355.2427 -2.7685910819873905
  373.25393644562814 precursor 373.253369490909 1.5189540550194447
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  129.12166942549464 224.08914 9
  155.13777939214688 193.75571133333332 7
  173.11214347330014 24393.760142857143 999
  181.11720438176886 661.249642 27
  199.12799229689213 19683.97 806
  293.2064954293998 1566.321285714286 64
  311.2165741771674 1167.53714 48
  329.2273025324444 2666.7544166666667 107
  355.24171647822885 432.5509633333333 17
  373.25393644562814 5054.252116666667 207
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo